NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 S 3.7572 8.3349 115.2777 57.9491 63.6641 173.8587 3 S 4.4911 8.1187 112.5538 57.2229 63.3382 172.5618 4 H 4.3680 9.2077 123.3773 55.2920 31.5078 173.5963 5 P 4.2857 0.0000 0.0000 66.1289 31.1726 178.4531 6 I 3.7885 8.0336 116.5433 64.1052 37.5351 177.1848 7 F 4.6014 8.0409 116.6979 59.2181 38.7221 174.9276 8 H 4.8594 8.7376 117.2343 57.4990 31.5180 174.5120 9 R 4.4610 8.0924 114.5481 55.8416 30.0922 176.4458 10 G 3.4823 7.5846 108.0858 44.6697 0.0000 173.2611 11 E 4.1333 7.9585 118.9989 54.9350 30.1796 176.3822 12 F 4.8972 8.3008 122.1410 55.6944 41.5850 175.5054 13 S 4.6280 8.4378 118.4149 57.9015 64.0441 175.1897 14 V 3.9027 8.2626 122.3482 63.8263 31.9596 176.7496 15 C 5.3152 7.7798 116.0494 54.9384 40.1530 173.5386 16 D 4.9843 8.7172 123.1733 53.5280 42.2742 175.6116 17 S 5.3582 8.5803 116.5928 56.4745 66.8167 173.1532 18 V 4.5555 8.4799 118.0125 60.1789 34.7622 174.2939 19 S 4.9714 8.5208 118.4091 56.9146 65.4427 173.6769 20 V 4.2768 8.0358 116.1101 59.5925 36.7349 173.7965 21 W 5.1502 8.6098 122.0970 55.8033 30.3162 176.0027 22 V 4.4430 9.5794 126.0387 61.3322 32.5936 176.1086 23 G 3.6343 9.0007 114.6201 44.9359 0.0000 172.0981 24 D 4.7738 7.9502 117.6290 52.4715 39.7642 176.0679 25 K 4.0915 8.1316 121.8035 57.3448 32.6104 175.9833 26 T 4.8108 8.7080 116.0200 62.3169 71.4424 173.9271 27 T 5.0699 7.5008 109.1948 59.9702 72.4492 172.5673 28 A 4.4960 8.3202 122.7915 51.8801 23.7535 174.8801 29 T 5.0538 8.0338 108.7232 60.1593 71.7512 174.6830 30 D 5.3889 8.6809 124.1047 51.6804 41.4174 176.5798 31 I 3.4728 8.3570 118.0026 63.5260 37.8799 176.7023 32 K 4.2089 8.2057 117.2855 56.2197 32.3717 177.2327 33 G 3.9248 8.4683 108.0073 44.9455 0.0000 173.1730 34 K 4.3464 8.8944 122.4786 54.9166 33.8318 175.4049 35 E 4.5025 8.8552 128.4728 56.7181 30.1265 175.9583 36 V 4.5949 9.1347 120.2585 59.5628 36.2042 174.3277 37 M 4.8133 8.5202 122.0504 54.8401 33.7305 174.8451 38 V 4.6388 9.0864 127.2924 61.0692 32.9305 175.7438 39 L 4.3335 8.7472 128.4475 54.8732 42.4102 177.0887 40 G 4.0444 8.4868 105.6176 47.0002 0.0000 172.9850 41 E 5.5417 8.0103 118.2919 55.3240 34.1657 174.7210 42 V 4.4805 9.2506 119.6124 60.7400 35.3293 173.3890 43 N 4.9824 8.7738 122.0378 52.4062 39.2772 173.6167 44 I 3.9669 8.6650 126.7743 60.1017 37.3550 175.8627 45 N 4.1825 9.3119 125.7310 54.4579 35.4432 175.2304 46 N 4.2285 7.9535 110.9966 53.4475 38.2243 174.7843 47 S 4.4759 7.4952 114.2112 56.0418 64.0666 173.3275 48 V 4.1413 8.2103 128.3594 63.0851 31.9478 175.0531 49 F 4.9076 9.5997 127.0135 55.4283 42.4722 174.1785 50 K 4.6243 8.7817 124.0723 55.5067 33.0680 175.8145 51 Q 4.0781 9.0348 130.1862 56.4496 29.2086 174.7074 52 Y 4.8926 8.1915 123.3741 56.1866 41.8957 175.0703 53 F 5.1933 9.4990 119.9286 55.8654 43.7202 173.7778 54 F 4.6723 9.3526 125.2720 57.3596 39.9249 174.5156 55 E 5.2557 8.4731 125.6257 53.7453 33.1619 175.1660 56 T 5.0497 8.4533 119.4916 61.6154 71.6365 173.3098 57 K 4.6989 8.6941 124.0510 54.8972 37.1076 174.8753 58 C 4.7281 8.7194 118.4595 57.0981 41.0054 175.0925 59 R 3.8106 9.1607 121.6233 56.7294 29.4045 176.6774 60 D 3.9498 7.6681 109.5855 55.8623 38.0416 173.4309 *67 G 4.2900 8.0944 112.5379 45.1795 0.0000 171.8267 68 C 4.5923 8.4409 118.2154 55.5375 41.3180 173.5803 69 R 4.0733 8.2337 122.6999 57.5484 30.0235 177.4124 70 G 3.9678 8.8159 112.0757 45.5864 0.0000 173.8521 71 I 3.7988 6.9195 119.9874 61.0363 37.7933 176.7467 72 D 4.6663 8.4620 122.9985 53.6293 40.3016 176.7827 73 S 4.7009 8.3314 120.5775 58.8187 62.7627 174.8585 74 K 4.0370 7.9714 121.4165 60.2253 32.0223 177.0376 75 H 4.5956 8.2059 113.6503 55.6635 29.7833 174.3703 76 W 5.6784 8.1987 119.7555 55.0745 33.4233 174.5463 77 N 5.1048 9.7737 122.0262 53.1969 40.0218 174.1328 78 S 5.4797 8.7148 113.1691 59.4161 66.0323 173.7380 79 Y 5.0710 7.7473 117.0939 56.6872 40.8957 173.5511 80 C 5.1750 8.7766 117.4813 56.0629 38.2310 173.2183 81 T 4.8293 8.9161 116.1115 60.7835 71.1710 172.6951 82 T 4.7057 8.5342 124.0647 63.6154 69.1121 174.2632 83 T 4.4567 8.8639 117.1918 60.4186 72.0569 173.0171 84 H 5.3523 8.3802 118.7238 54.3609 32.3413 172.6685 85 T 4.6512 8.5024 112.6336 60.7745 71.4231 172.0733 86 F 5.2549 8.7091 123.2151 55.5496 41.1347 175.6682 87 V 4.7954 8.8751 122.8099 59.3930 34.8039 174.9925 88 K 3.6087 8.5551 124.4821 56.5751 32.7352 175.5911 89 A 4.5790 7.8151 127.0299 50.4278 23.5166 175.1145 90 L 5.0998 9.6128 123.8643 55.3654 43.3700 175.9112 91 T 5.2330 9.2249 117.5544 60.4045 72.9738 172.2346 92 M 5.2443 9.2073 119.8581 54.2298 36.2582 174.6579 93 D 4.6342 8.8128 123.0031 52.7130 43.1983 176.8533 94 G 3.9324 8.3505 117.6845 46.1100 0.0000 172.5597 95 K 4.4961 8.6173 122.5477 56.9146 32.4506 176.9333 96 Q 4.5863 7.7485 120.1076 54.1037 29.5781 173.8195 97 A 4.8648 8.4032 125.2882 51.4593 19.5083 176.1934 98 A 4.6981 9.0374 123.4136 50.2409 23.5756 175.1313 99 W 5.3221 8.8861 130.2298 56.1095 29.4331 175.1985 100 R 4.6242 8.5633 123.2113 53.4183 33.7887 174.6843 101 F 4.8249 8.5312 120.4475 57.3078 40.2938 174.7969 102 I 5.0499 9.0045 116.9152 58.9002 41.2980 174.1712 103 R 4.2135 8.3738 123.9040 55.2691 30.5896 175.5812 104 I 4.6490 8.2389 118.9851 58.7493 41.7330 174.2995 105 D 4.7822 8.6946 123.5547 55.5422 41.1901 176.7412 106 T 4.6919 8.7886 115.1698 61.5952 69.6416 172.5301 107 A 4.4411 7.3850 120.7991 51.8095 22.9474 175.2422 108 C 5.2536 8.6854 118.2563 55.2659 41.5803 173.4499 109 V 4.5375 8.9832 119.2716 59.4873 35.3749 173.7476 110 C 4.7761 8.4787 122.3351 55.6963 39.0254 172.6497 111 V 4.0983 8.1329 127.0357 61.1758 32.5789 174.3564 112 L 4.6188 8.2826 130.1390 54.5102 43.6353 175.9628 113 S 4.7713 8.8915 119.2480 57.2660 65.8046 173.7758 114 R 4.0928 9.1579 126.9763 56.3417 30.7571 176.0935 115 K 4.5590 7.5765 121.0366 55.5448 35.7811 176.1693 116 A 3.9558 8.4653 121.7932 52.8410 18.3533 177.7672 NUM RES H HA HB HB2 HB3 HD1 HD2 HD21 HD22 HD3 HE HE1 HE2 HE21 HE22 HE3 HG HG1 HG12 HG13 HG2 HG3 HZ 2 S 8.33 3.76 0.00 3.57 3.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 S 8.12 4.49 0.00 4.03 3.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 H 9.21 4.37 0.00 3.34 3.16 0.00 5.70 0.00 0.00 0.00 0.00 6.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 P 0.00 4.29 0.00 2.15 2.10 0.00 3.06 0.00 0.00 3.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.12 0.00 6 I 8.03 3.79 1.76 0.00 0.00 0.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.47 0.26 0.00 0.00 7 F 8.04 4.60 0.00 3.38 3.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 H 8.74 4.86 0.00 3.11 3.55 0.00 5.93 0.00 0.00 0.00 0.00 6.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 R 8.09 4.46 0.00 1.84 1.95 0.00 3.32 0.00 0.00 3.28 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.72 0.00 10 G 7.58 3.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 E 7.96 4.13 0.00 1.79 1.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.17 2.20 0.00 12 F 8.30 4.90 0.00 3.03 2.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 S 8.44 4.63 0.00 4.07 3.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 V 8.26 3.90 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.77 0.00 0.00 0.94 0.00 0.00 15 C 7.78 5.32 0.00 2.78 2.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 D 8.72 4.98 0.00 2.60 2.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 S 8.58 5.36 0.00 3.78 3.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 V 8.48 4.56 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.74 0.00 0.00 0.88 0.00 0.00 19 S 8.52 4.97 0.00 3.53 3.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 V 8.04 4.28 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.85 0.00 0.00 21 W 8.61 5.15 0.00 3.25 3.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 V 9.58 4.44 2.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 0.00 0.00 1.04 0.00 0.00 23 G 9.00 3.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 D 7.95 4.77 0.00 2.78 2.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 K 8.13 4.09 0.00 1.86 2.00 0.00 1.52 0.00 0.00 1.51 0.00 0.00 2.95 0.00 0.00 2.38 0.00 0.00 0.00 0.00 1.44 1.41 7.81 26 T 8.71 4.81 4.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 0.00 0.00 27 T 7.50 5.07 4.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 0.00 0.00 28 A 8.32 4.50 1.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 T 8.03 5.05 4.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.25 0.00 0.00 30 D 8.68 5.39 0.00 2.97 2.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 I 8.36 3.47 1.82 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.13 0.15 0.87 0.00 0.00 32 K 8.21 4.21 0.00 1.78 1.82 0.00 1.82 0.00 0.00 1.71 0.00 0.00 2.98 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.36 1.40 7.81 33 G 8.47 3.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 K 8.89 4.35 0.00 1.79 2.03 0.00 1.67 0.00 0.00 1.58 0.00 0.00 2.77 0.00 0.00 3.54 0.00 0.00 0.00 0.00 1.40 1.53 7.81 35 E 8.86 4.50 0.00 2.00 1.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.29 2.40 0.00 36 V 9.13 4.59 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.78 0.00 0.00 0.94 0.00 0.00 37 M 8.52 4.81 0.00 2.15 1.93 0.00 0.00 0.00 0.00 0.00 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.57 2.50 0.00 38 V 9.09 4.64 2.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.01 0.00 0.00 0.93 0.00 0.00 39 L 8.75 4.33 0.00 1.90 1.65 0.96 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.00 0.00 0.00 0.00 0.00 0.00 40 G 8.49 4.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 E 8.01 5.54 0.00 1.82 1.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.33 2.31 0.00 42 V 9.25 4.48 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.85 0.00 0.00 0.87 0.00 0.00 43 N 8.77 4.98 0.00 2.71 2.75 0.00 0.00 6.99 7.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 I 8.66 3.97 2.15 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.11 0.70 0.89 0.00 0.00 45 N 9.31 4.18 0.00 2.84 2.83 0.00 0.00 7.23 8.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 N 7.95 4.23 0.00 2.69 2.95 0.00 0.00 6.62 7.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 S 7.50 4.48 0.00 3.87 3.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 V 8.21 4.14 1.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.84 0.00 0.00 0.88 0.00 0.00 49 F 9.60 4.91 0.00 3.09 2.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 K 8.78 4.62 0.00 1.79 1.86 0.00 1.55 0.00 0.00 1.61 0.00 0.00 2.89 0.00 0.00 2.36 0.00 0.00 0.00 0.00 1.35 1.25 7.81 51 Q 9.03 4.08 0.00 2.07 1.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.80 6.44 0.00 0.00 0.00 0.00 0.00 2.23 2.18 0.00 52 Y 8.19 4.89 0.00 2.71 2.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 F 9.50 5.19 0.00 3.16 3.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 F 9.35 4.67 0.00 2.99 2.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 E 8.47 5.26 0.00 1.83 1.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.27 2.35 0.00 56 T 8.45 5.05 4.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 0.00 0.00 57 K 8.69 4.70 0.00 1.74 1.79 0.00 1.30 0.00 0.00 1.62 0.00 0.00 2.83 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.25 1.37 7.81 58 C 8.72 4.73 0.00 2.92 3.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 R 9.16 3.81 0.00 1.75 1.93 0.00 3.37 0.00 0.00 3.23 7.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.59 0.00 60 D 7.67 3.95 0.00 2.78 2.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *67 G 8.09 4.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 C 8.44 4.59 0.00 2.97 3.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 R 8.23 4.07 0.00 1.76 1.91 0.00 3.51 0.00 0.00 3.04 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.50 0.00 70 G 8.82 3.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 I 6.92 3.80 1.89 0.00 0.00 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 0.80 0.96 0.00 0.00 72 D 8.46 4.67 0.00 2.87 2.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 S 8.33 4.70 0.00 3.95 3.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 K 7.97 4.04 0.00 1.75 1.97 0.00 1.76 0.00 0.00 1.62 0.00 0.00 2.91 0.00 0.00 2.89 0.00 0.00 0.00 0.00 0.89 1.24 7.81 75 H 8.21 4.60 0.00 3.10 2.74 0.00 5.81 0.00 0.00 0.00 0.00 6.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 W 8.20 5.68 0.00 3.24 3.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 N 9.77 5.10 0.00 2.97 2.85 0.00 0.00 6.36 7.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 S 8.71 5.48 0.00 3.94 3.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 Y 7.75 5.07 0.00 3.04 3.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 C 8.78 5.17 0.00 2.88 3.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 T 8.92 4.83 4.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 0.00 0.00 82 T 8.53 4.71 4.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.15 0.00 0.00 83 T 8.86 4.46 4.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.14 0.00 0.00 84 H 8.38 5.35 0.00 2.74 3.18 0.00 5.84 0.00 0.00 0.00 0.00 6.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 T 8.50 4.65 4.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 0.00 0.00 86 F 8.71 5.25 0.00 2.87 2.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 V 8.88 4.80 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.92 0.00 0.00 1.08 0.00 0.00 88 K 8.56 3.61 0.00 1.03 0.74 0.00 0.61 0.00 0.00 0.70 0.00 0.00 2.22 0.00 0.00 2.13 0.00 0.00 0.00 0.00 0.30 0.21 7.81 89 A 7.82 4.58 1.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 L 9.61 5.10 0.00 2.20 1.79 1.06 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.00 0.00 0.00 0.00 0.00 0.00 91 T 9.22 5.23 4.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 0.00 0.00 92 M 9.21 5.24 0.00 1.87 1.97 0.00 0.00 0.00 0.00 0.00 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.54 2.65 0.00 93 D 8.81 4.63 0.00 2.61 2.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 G 8.35 3.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 95 K 8.62 4.50 0.00 1.75 1.84 0.00 1.61 0.00 0.00 1.71 0.00 0.00 2.92 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.42 1.52 7.81 96 Q 7.75 4.59 0.00 2.34 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.44 7.02 0.00 0.00 0.00 0.00 0.00 2.29 2.30 0.00 97 A 8.40 4.86 1.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 98 A 9.04 4.70 1.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 99 W 8.89 5.32 0.00 3.28 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100 R 8.56 4.62 0.00 1.75 1.76 0.00 3.20 0.00 0.00 3.19 7.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.59 0.00 101 F 8.53 4.82 0.00 2.99 3.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 102 I 9.00 5.05 1.77 0.00 0.00 0.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.12 0.55 0.87 0.00 0.00 103 R 8.37 4.21 0.00 1.84 1.68 0.00 3.06 0.00 0.00 2.90 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.13 0.89 0.00 104 I 8.24 4.65 1.72 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.14 0.61 0.51 0.00 0.00 105 D 8.69 4.78 0.00 2.58 2.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 T 8.79 4.69 4.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 0.00 0.00 107 A 7.38 4.44 1.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 108 C 8.69 5.25 0.00 2.96 2.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 V 8.98 4.54 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.60 0.00 0.00 0.83 0.00 0.00 110 C 8.48 4.78 0.00 2.87 2.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 111 V 8.13 4.10 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.84 0.00 0.00 0.42 0.00 0.00 112 L 8.28 4.62 0.00 1.42 1.30 0.57 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.35 0.00 0.00 0.00 0.00 0.00 0.00 113 S 8.89 4.77 0.00 4.08 3.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 114 R 9.16 4.09 0.00 1.69 1.71 0.00 3.15 0.00 0.00 3.12 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.16 0.50 0.00 115 K 7.58 4.56 0.00 1.53 2.00 0.00 1.72 0.00 0.00 1.78 0.00 0.00 2.91 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.35 1.28 7.81 116 A 8.47 3.96 1.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.